#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i7r s ILE 1 N 0.00 2.69 -0.15 3.17 1.01 -1.26 -5.01 121.20 121.65 1i7r s ILE 1 Ca 0.00 0.61 -0.06 0.00 0.00 0.00 0.00 60.65 61.20 1i7r s ILE 1 Cb 0.00 -3.36 0.07 0.00 0.01 0.00 0.00 42.46 39.18 1i7r s ILE 1 CO 0.00 0.09 0.33 -1.10 0.00 0.00 0.00 174.94 174.26 1i7r s GLN 2 N -2.22 0.24 -0.04 2.79 -0.21 -1.26 -4.48 119.66 114.47 1i7r s GLN 2 Ca 0.57 0.82 0.04 0.00 0.02 0.00 0.00 55.36 56.80 1i7r s GLN 2 Cb -0.37 0.07 0.00 0.00 1.00 0.00 0.00 33.01 33.71 1i7r s GLN 2 CO 0.48 -0.24 -0.15 1.03 -2.12 0.00 0.00 175.29 174.29 1i7r s ARG 3 N 2.21 1.57 0.03 2.91 0.52 0.11 -4.93 118.95 121.37 1i7r s ARG 3 Ca -0.02 -0.51 -0.28 0.00 -0.52 0.00 0.00 55.73 54.40 1i7r s ARG 3 Cb -0.11 -1.37 -0.04 0.00 0.52 0.00 0.00 34.95 33.94 1i7r s ARG 3 CO -0.10 0.19 0.89 -0.08 0.02 0.00 0.00 175.30 176.21 1i7r s THR 4 N 0.15 4.75 0.19 0.02 -1.32 -1.26 -1.75 115.64 116.41 1i7r s THR 4 Ca -0.05 1.88 -0.31 0.00 -1.21 0.00 0.00 61.69 62.01 1i7r s THR 4 Cb -0.11 -4.24 -0.09 0.00 -1.51 0.00 0.00 72.50 66.55 1i7r s THR 4 CO 0.02 0.27 1.42 -2.16 -2.21 0.00 0.00 174.62 171.95 1i7r s PRO 5 N 0.43 4.30 0.21 7.08 0.04 -1.26 -4.39 135.00 141.40 1i7r s PRO 5 Ca 0.45 2.19 -0.23 0.00 0.04 0.00 0.00 61.00 63.46 1i7r s PRO 5 Cb -0.21 -3.17 -0.08 0.00 0.04 0.00 0.00 34.50 31.07 1i7r s PRO 5 CO 0.26 -0.42 0.78 0.15 0.04 0.00 0.00 177.00 177.81 1i7r s LYS 6 N 0.35 4.44 -0.06 4.56 1.02 0.44 -4.87 119.74 125.62 1i7r s LYS 6 Ca 0.62 1.06 0.02 0.00 0.02 0.00 0.00 55.97 57.70 1i7r s LYS 6 Cb -0.40 -3.05 0.01 0.00 -0.52 0.00 0.00 37.83 33.87 1i7r s LYS 6 CO 0.36 0.47 -0.12 0.42 -0.92 0.00 0.00 175.35 175.56 1i7r s ILE 7 N -1.35 1.09 -0.10 2.17 1.01 -1.26 -2.30 121.20 120.46 1i7r s ILE 7 Ca 0.40 -0.46 -0.00 0.00 0.00 0.00 0.00 60.65 60.59 1i7r s ILE 7 Cb -0.20 -1.00 0.02 0.00 0.01 0.00 0.00 42.46 41.30 1i7r s ILE 7 CO 0.24 0.34 -0.06 -1.10 0.00 0.00 0.00 174.94 174.36 1i7r s GLN 8 N 0.63 1.26 -0.18 2.79 -0.21 -0.92 -5.00 119.66 118.04 1i7r s GLN 8 Ca -0.14 -0.16 -0.04 0.00 0.02 0.00 0.00 55.36 55.05 1i7r s GLN 8 Cb -0.15 -1.38 -0.02 0.00 1.00 0.00 0.00 33.01 32.45 1i7r s GLN 8 CO 0.03 -0.25 -0.04 0.54 -2.12 0.00 0.00 175.29 173.46 1i7r s VAL 9 N 1.68 3.74 0.18 1.09 0.11 -1.26 -0.72 120.40 125.22 1i7r s VAL 9 Ca 0.03 -0.40 -0.24 0.00 -2.93 0.00 0.00 61.98 58.44 1i7r s VAL 9 Cb -0.13 -2.66 0.05 0.00 -1.53 0.00 0.00 36.38 32.12 1i7r s VAL 9 CO -0.06 0.46 0.89 -0.72 -3.33 0.00 0.00 175.10 172.33 1i7r s TYR 10 N 0.76 -0.17 0.18 1.54 1.13 -0.02 -4.70 117.35 116.08 1i7r s TYR 10 Ca -0.01 -0.16 0.05 0.00 -1.41 0.00 0.00 57.07 55.54 1i7r s TYR 10 Cb -0.14 0.65 -0.04 0.00 -1.10 0.00 0.00 41.96 41.33 1i7r s TYR 10 CO 0.02 -0.92 0.15 -1.54 -2.51 0.00 0.00 175.55 170.75 1i7r s SER 11 N -2.91 5.53 0.06 -0.18 1.04 -1.26 0.12 113.70 116.11 1i7r s SER 11 Ca 0.11 -0.15 -0.22 0.00 0.48 0.00 0.00 55.95 56.17 1i7r s SER 11 Cb -0.03 -1.44 -0.14 0.00 0.10 0.00 0.00 66.02 64.52 1i7r s SER 11 CO 0.02 0.05 1.57 -0.09 0.98 0.00 0.00 173.24 175.77 1i7r h ARG 12 N 2.23 0.13 -6.34 4.02 2.43 -1.68 -3.44 114.38 111.73 1i7r h ARG 12 Ca -0.48 -0.03 -0.60 0.00 -0.81 0.00 0.00 59.98 58.06 1i7r h ARG 12 Cb 1.21 -0.02 -0.12 0.00 -0.42 0.00 0.00 29.97 30.62 1i7r h ARG 12 CO 0.63 0.29 -0.69 -1.01 -1.51 0.00 0.00 179.97 177.67 1i7r s HIS 13 N -5.41 2.65 0.00 2.20 3.76 -1.26 -5.06 115.29 112.17 1i7r s HIS 13 Ca -0.14 -0.22 -0.34 0.00 -0.15 0.00 0.00 55.06 54.21 1i7r s HIS 13 Cb 0.05 -1.25 -0.13 0.00 1.11 0.00 0.00 32.58 32.37 1i7r s HIS 13 CO 0.69 0.56 1.74 -2.30 -0.85 0.00 0.00 174.74 174.58 1i7r n PRO 14 N -0.32 2.08 -1.65 8.40 -0.02 -1.26 -4.85 135.00 137.37 1i7r n PRO 14 Ca -0.09 0.76 -0.45 0.00 -2.02 0.00 0.00 63.50 61.70 1i7r n PRO 14 Cb 0.57 -2.56 -0.03 0.00 -0.02 0.00 0.00 33.50 31.46 1i7r n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1i7r n ALA 15 N 5.21 0.79 -3.60 3.55 0.00 -1.26 -5.01 120.51 120.18 1i7r n ALA 15 Ca 0.20 0.42 -0.23 0.00 0.00 0.00 0.00 53.44 53.84 1i7r n ALA 15 Cb 0.28 -2.23 -0.16 0.00 0.00 0.00 0.00 19.45 17.34 1i7r n ALA 15 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 1i7r s GLU 16 N -0.44 0.06 0.12 0.00 2.02 -1.26 -5.12 118.70 114.08 1i7r s GLU 16 Ca 0.69 0.11 -0.35 0.00 0.02 0.00 0.00 54.97 55.43 1i7r s GLU 16 Cb -0.68 -1.35 -0.16 0.00 0.10 0.00 0.00 34.13 32.04 1i7r s GLU 16 CO 0.50 -0.58 1.36 0.09 0.02 0.00 0.00 175.26 176.65 1i7r n ASN 17 N 5.30 1.94 0.00 -0.19 3.02 -1.26 -2.01 115.26 122.06 1i7r n ASN 17 Ca -0.06 1.12 0.00 0.00 -0.03 0.00 0.00 54.58 55.61 1i7r n ASN 17 Cb 0.49 -1.26 0.00 0.00 -0.61 0.00 0.00 39.78 38.41 1i7r n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i7r n GLY 18 N 2.59 1.13 3.37 7.41 0.00 -0.64 -5.01 105.19 114.03 1i7r n GLY 18 Ca 0.17 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.86 1i7r n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1i7r s LYS 19 N -0.18 3.19 0.60 1.61 1.02 -0.85 -5.00 119.74 120.13 1i7r s LYS 19 Ca 0.00 -0.71 -0.20 0.00 0.02 0.00 0.00 55.97 55.08 1i7r s LYS 19 Cb 0.00 -2.54 -0.03 0.00 -0.52 0.00 0.00 37.83 34.74 1i7r s LYS 19 CO 0.00 0.28 1.32 -1.54 -0.92 0.00 0.00 175.35 174.49 1i7r s SER 20 N 0.16 4.94 0.00 2.83 1.04 -1.26 -4.19 113.70 117.22 1i7r s SER 20 Ca -0.08 2.69 0.00 0.00 0.48 0.00 0.00 55.95 59.03 1i7r s SER 20 Cb -0.15 -2.63 0.00 0.00 0.10 0.00 0.00 66.02 63.34 1i7r s SER 20 CO 0.05 -1.78 0.00 -3.20 0.98 0.00 0.00 173.24 169.29 1i7r n ASN 21 N -1.47 0.00 -3.86 7.02 4.05 0.70 -4.96 115.26 116.74 1i7r n ASN 21 Ca 0.13 -0.13 -0.16 0.00 0.45 0.00 0.00 54.58 54.88 1i7r n ASN 21 Cb 0.47 0.00 -0.15 0.00 1.23 0.00 0.00 39.78 41.32 1i7r n ASN 21 CO 0.00 0.00 0.00 -0.36 -3.05 0.00 0.00 177.26 173.85 1i7r s PHE 22 N -3.30 0.31 -0.22 1.20 0.40 -1.26 -1.50 117.98 113.61 1i7r s PHE 22 Ca 0.00 -0.02 -0.15 0.00 -0.60 0.00 0.00 56.93 56.16 1i7r s PHE 22 Cb 0.00 -0.33 -0.04 0.00 0.51 0.00 0.00 43.02 43.16 1i7r s PHE 22 CO 0.00 -0.09 0.37 -1.17 0.70 0.00 0.00 175.22 175.04 1i7r s LEU 23 N 0.63 4.13 0.07 -0.37 2.96 -0.12 -1.58 118.68 124.40 1i7r s LEU 23 Ca -0.06 0.44 0.04 0.00 -0.22 0.00 0.00 54.13 54.32 1i7r s LEU 23 Cb -0.09 -2.46 -0.04 0.00 0.50 0.00 0.00 46.19 44.09 1i7r s LEU 23 CO -0.01 -0.09 -0.00 0.20 -1.32 0.00 0.00 176.35 175.13 1i7r s ASN 24 N 1.16 5.04 -0.23 3.68 0.01 0.33 -2.10 114.94 122.83 1i7r s ASN 24 Ca 0.17 -0.14 -0.01 0.00 -0.71 0.00 0.00 52.86 52.18 1i7r s ASN 24 Cb -0.15 -1.23 0.07 0.00 0.41 0.00 0.00 41.25 40.35 1i7r s ASN 24 CO 0.08 0.20 0.01 0.00 -1.51 0.00 0.00 177.10 175.88 1i7r s TYR 26 N 1.63 3.21 -0.13 0.00 5.04 0.10 -1.38 117.35 125.82 1i7r s TYR 26 Ca -0.01 0.04 -0.02 0.00 -2.44 0.00 0.00 57.07 54.64 1i7r s TYR 26 Cb -0.18 -2.38 -0.02 0.00 0.35 0.00 0.00 41.96 39.73 1i7r s TYR 26 CO -0.10 -0.20 -0.07 0.14 -1.34 0.00 0.00 175.55 173.98 1i7r s VAL 27 N 1.74 3.60 0.27 3.14 -7.23 -0.70 -2.17 120.40 119.06 1i7r s VAL 27 Ca 0.07 -0.47 -0.09 0.00 -1.81 0.00 0.00 61.98 59.67 1i7r s VAL 27 Cb -0.16 -2.54 -0.00 0.00 0.56 0.00 0.00 36.38 34.23 1i7r s VAL 27 CO 0.10 0.52 0.45 -0.94 -0.31 0.00 0.00 175.10 174.92 1i7r s SER 28 N 0.18 0.18 -1.64 4.85 1.04 -0.97 -1.15 113.70 116.19 1i7r s SER 28 Ca -0.04 -1.13 0.00 0.00 0.48 0.00 0.00 55.95 55.27 1i7r s SER 28 Cb -0.14 0.59 0.00 0.00 0.10 0.00 0.00 66.02 66.57 1i7r s SER 28 CO 0.04 -1.17 0.00 0.61 0.98 0.00 0.00 173.24 173.70 1i7r n GLY 29 N -0.42 1.57 3.88 7.32 0.00 -0.42 -0.42 105.19 116.70 1i7r n GLY 29 Ca -0.01 -0.26 -0.25 0.00 0.00 0.00 0.00 46.02 45.50 1i7r n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1i7r s PHE 30 N -2.56 3.29 -0.28 1.61 -0.71 -1.21 -4.29 117.98 113.85 1i7r s PHE 30 Ca 0.00 0.01 -0.23 0.00 -1.04 0.00 0.00 56.93 55.66 1i7r s PHE 30 Cb 0.00 -1.55 0.10 0.00 -1.21 0.00 0.00 43.02 40.36 1i7r s PHE 30 CO 0.00 0.51 0.85 -1.58 -1.34 0.00 0.00 175.22 173.65 1i7r s HIS 31 N -1.85 -0.69 0.00 3.49 2.46 -0.72 -1.24 115.29 116.73 1i7r s HIS 31 Ca 0.33 1.62 0.00 0.00 0.47 0.00 0.00 55.06 57.48 1i7r s HIS 31 Cb -0.10 0.36 0.00 0.00 -0.13 0.00 0.00 32.58 32.71 1i7r s HIS 31 CO 0.26 -0.34 0.00 -0.35 -2.47 0.00 0.00 174.74 171.84 1i7r n PRO 32 N 2.80 -0.14 0.15 2.88 -0.04 -1.26 0.10 135.00 139.49 1i7r n PRO 32 Ca -0.15 0.00 0.07 0.00 -0.04 0.00 0.00 63.50 63.39 1i7r n PRO 32 Cb 0.56 0.00 0.06 0.00 -0.04 0.00 0.00 33.50 34.08 1i7r n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1i7r h SER 33 N -0.50 0.00 -3.13 3.54 4.64 -2.00 -3.46 113.55 112.64 1i7r h SER 33 Ca 0.00 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.79 1i7r h SER 33 Cb 0.00 0.00 0.06 0.00 -0.31 0.00 0.00 62.40 62.15 1i7r h SER 33 CO 0.00 0.23 0.85 -1.81 -0.87 0.00 0.00 176.83 175.23 1i7r s ASP 34 N -6.05 6.53 -0.16 4.97 1.11 -1.26 -4.99 116.67 116.82 1i7r s ASP 34 Ca 0.03 2.75 -0.28 0.00 0.18 0.00 0.00 52.55 55.23 1i7r s ASP 34 Cb 0.07 -2.62 0.07 0.00 1.07 0.00 0.00 42.92 41.52 1i7r s ASP 34 CO 0.74 -0.82 0.70 -0.51 1.18 0.00 0.00 175.17 176.46 1i7r s ILE 35 N 0.45 0.00 -0.16 0.77 2.07 -1.26 -4.63 121.20 118.43 1i7r s ILE 35 Ca 0.65 0.00 -0.02 0.00 -1.41 0.00 0.00 60.65 59.87 1i7r s ILE 35 Cb -0.45 -1.00 -0.02 0.00 0.13 0.00 0.00 42.46 41.12 1i7r s ILE 35 CO 0.40 0.00 -0.07 -1.61 -1.91 0.00 0.00 174.94 171.75 1i7r s GLU 36 N -0.42 3.53 -0.10 3.50 2.02 0.03 -4.96 118.70 122.31 1i7r s GLU 36 Ca -0.06 -0.59 -0.00 0.00 0.02 0.00 0.00 54.97 54.34 1i7r s GLU 36 Cb -0.02 -2.83 0.02 0.00 0.10 0.00 0.00 34.13 31.40 1i7r s GLU 36 CO 0.06 0.17 -0.06 0.08 0.02 0.00 0.00 175.26 175.53 1i7r s VAL 37 N 0.51 0.85 0.08 2.63 1.01 -1.26 -0.12 120.40 124.10 1i7r s VAL 37 Ca -0.05 -0.19 0.07 0.00 0.00 0.00 0.00 61.98 61.81 1i7r s VAL 37 Cb -0.15 -0.90 -0.03 0.00 0.00 0.00 0.00 36.38 35.30 1i7r s VAL 37 CO 0.03 0.33 -0.20 -1.81 0.00 0.00 0.00 175.10 173.46 1i7r s ASP 38 N 1.69 2.38 -0.11 3.32 1.01 0.31 -4.99 116.67 120.27 1i7r s ASP 38 Ca 0.03 -0.62 -0.02 0.00 0.71 0.00 0.00 52.55 52.64 1i7r s ASP 38 Cb -0.13 -0.14 -0.03 0.00 1.01 0.00 0.00 42.92 43.63 1i7r s ASP 38 CO -0.07 0.07 -0.02 -0.76 0.21 0.00 0.00 175.17 174.60 1i7r s LEU 39 N -1.67 3.39 0.03 1.23 1.43 -1.26 -0.72 118.68 121.11 1i7r s LEU 39 Ca 0.05 0.00 0.09 0.00 -1.03 0.00 0.00 54.13 53.24 1i7r s LEU 39 Cb -0.10 -1.79 -0.03 0.00 0.03 0.00 0.00 46.19 44.31 1i7r s LEU 39 CO 0.03 0.28 -0.25 -0.76 0.23 0.00 0.00 176.35 175.88 1i7r s LEU 40 N -0.32 2.13 -0.31 1.79 1.43 -0.11 -0.38 118.68 122.91 1i7r s LEU 40 Ca 0.06 -0.54 0.03 0.00 -1.03 0.00 0.00 54.13 52.65 1i7r s LEU 40 Cb -0.12 -1.25 0.08 0.00 0.03 0.00 0.00 46.19 44.93 1i7r s LEU 40 CO 0.02 0.26 -0.02 -0.75 0.23 0.00 0.00 176.35 176.10 1i7r s LYS 41 N -1.03 1.81 -1.29 1.70 2.20 0.73 -2.27 119.74 121.59 1i7r s LYS 41 Ca 0.11 -1.65 -0.02 0.00 -0.36 0.00 0.00 55.97 54.04 1i7r s LYS 41 Cb -0.10 -3.08 0.01 0.00 -1.51 0.00 0.00 37.83 33.15 1i7r s LYS 41 CO 0.01 -0.78 0.89 0.09 -0.36 0.00 0.00 175.35 175.20 1i7r n ASN 42 N 4.33 -2.39 0.00 1.43 3.02 0.49 -1.57 115.26 120.57 1i7r n ASN 42 Ca -0.04 -0.71 0.00 0.00 -0.03 0.00 0.00 54.58 53.80 1i7r n ASN 42 Cb 0.42 -4.55 0.00 0.00 -0.61 0.00 0.00 39.78 35.04 1i7r n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i7r n GLY 43 N -1.47 2.82 3.83 7.41 0.00 -1.26 -5.03 105.19 111.48 1i7r n GLY 43 Ca -0.23 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.42 1i7r n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1i7r s GLU 44 N -0.29 3.34 -0.03 1.61 2.12 -0.61 -5.01 118.70 119.84 1i7r s GLU 44 Ca 0.00 -0.20 -0.30 0.00 0.36 0.00 0.00 54.97 54.83 1i7r s GLU 44 Cb 0.00 -3.09 -0.07 0.00 0.26 0.00 0.00 34.13 31.23 1i7r s GLU 44 CO 0.00 0.75 1.73 0.50 -0.54 0.00 0.00 175.26 177.71 1i7r s ARG 45 N -0.97 4.17 0.29 4.30 3.52 -1.26 -0.19 118.95 128.81 1i7r s ARG 45 Ca 0.14 2.30 -0.29 0.00 -0.13 0.00 0.00 55.73 57.76 1i7r s ARG 45 Cb -0.12 -4.01 -0.09 0.00 -1.56 0.00 0.00 34.95 29.16 1i7r s ARG 45 CO 0.03 -0.87 1.06 0.42 -0.81 0.00 0.00 175.30 175.14 1i7r s ILE 46 N 4.08 3.64 -0.08 4.11 1.01 0.49 -4.93 121.20 129.52 1i7r s ILE 46 Ca 0.77 1.58 -0.02 0.00 0.00 0.00 0.00 60.65 62.98 1i7r s ILE 46 Cb -0.36 -3.98 -0.26 0.00 0.01 0.00 0.00 42.46 37.87 1i7r s ILE 46 CO 0.33 0.32 0.53 1.05 0.00 0.00 0.00 174.94 177.17 1i7r h GLU 47 N 3.66 0.22 -4.14 2.79 4.11 -1.94 -3.41 114.58 115.87 1i7r h GLU 47 Ca -0.47 -0.37 -0.74 0.00 0.07 0.00 0.00 59.36 57.85 1i7r h GLU 47 Cb 1.21 0.14 -0.13 0.00 0.50 0.00 0.00 28.75 30.46 1i7r h GLU 47 CO 0.66 1.05 2.05 1.63 0.07 0.00 0.00 179.01 184.47 1i7r n LYS 48 N -3.39 3.39 -4.67 1.06 4.01 -1.26 -4.94 118.16 112.36 1i7r n LYS 48 Ca -0.26 -3.44 -0.33 0.00 -0.51 0.00 0.00 58.31 53.77 1i7r n LYS 48 Cb 1.05 -3.07 -0.15 0.00 -0.51 0.00 0.00 35.03 32.35 1i7r n LYS 48 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 1i7r s VAL 49 N 1.51 2.81 0.35 -0.18 1.01 -1.26 -4.64 120.40 120.00 1i7r s VAL 49 Ca 0.43 -0.73 0.08 0.00 0.00 0.00 0.00 61.98 61.76 1i7r s VAL 49 Cb 0.07 -2.18 -0.04 0.00 0.00 0.00 0.00 36.38 34.23 1i7r s VAL 49 CO -0.00 0.52 0.19 -1.61 0.00 0.00 0.00 175.10 174.20 1i7r s GLU 50 N 0.60 2.43 0.02 2.72 2.02 -0.75 -4.93 118.70 120.80 1i7r s GLU 50 Ca -0.09 -1.53 -0.10 0.00 0.02 0.00 0.00 54.97 53.27 1i7r s GLU 50 Cb -0.16 -2.23 0.01 0.00 0.10 0.00 0.00 34.13 31.85 1i7r s GLU 50 CO 0.03 0.06 0.21 -3.38 0.02 0.00 0.00 175.26 172.19 1i7r s HIS 51 N -2.43 0.00 1.08 1.61 -3.43 -1.26 -0.94 115.29 109.93 1i7r s HIS 51 Ca 0.40 -0.13 -0.13 0.00 -0.80 0.00 0.00 55.06 54.40 1i7r s HIS 51 Cb -0.02 -0.01 0.23 0.00 -1.43 0.00 0.00 32.58 31.35 1i7r s HIS 51 CO 0.24 -0.39 1.07 -1.54 -2.00 0.00 0.00 174.74 172.12 1i7r s SER 52 N -1.75 1.86 -0.03 7.38 1.04 -0.03 -4.96 113.70 117.21 1i7r s SER 52 Ca -0.09 1.26 -0.28 0.00 0.48 0.00 0.00 55.95 57.31 1i7r s SER 52 Cb -0.04 -1.97 -0.03 0.00 0.10 0.00 0.00 66.02 64.09 1i7r s SER 52 CO -0.01 -3.62 0.91 -1.81 0.98 0.00 0.00 173.24 169.70 1i7r s ASP 53 N -3.13 7.26 0.05 7.02 1.01 -1.26 -4.73 116.67 122.90 1i7r s ASP 53 Ca 0.67 1.53 -0.38 0.00 0.71 0.00 0.00 52.55 55.08 1i7r s ASP 53 Cb -0.21 -2.53 -0.17 0.00 1.01 0.00 0.00 42.92 41.02 1i7r s ASP 53 CO 0.60 -0.24 1.32 -0.11 0.21 0.00 0.00 175.17 176.95 1i7r n LEU 54 N 3.98 1.39 -4.12 1.23 7.94 -1.26 -4.96 117.00 121.20 1i7r n LEU 54 Ca 0.04 1.12 -0.15 0.00 -1.11 0.00 0.00 56.01 55.92 1i7r n LEU 54 Cb 0.51 -1.14 -0.05 0.00 0.53 0.00 0.00 43.42 43.27 1i7r n LEU 54 CO 0.51 -1.16 0.07 -0.55 -1.11 0.00 0.00 177.39 175.14 1i7r s SER 55 N 0.58 0.86 0.11 1.96 0.15 -1.24 -5.07 113.70 111.05 1i7r s SER 55 Ca 0.87 -1.46 -0.15 0.00 0.70 0.00 0.00 55.95 55.90 1i7r s SER 55 Cb -1.02 0.61 0.03 0.00 -1.71 0.00 0.00 66.02 63.93 1i7r s SER 55 CO 0.50 -1.20 0.37 0.72 1.20 0.00 0.00 173.24 174.83 1i7r s PHE 56 N -3.32 -0.16 0.81 3.44 -0.71 -1.26 -2.47 117.98 114.30 1i7r s PHE 56 Ca 0.32 -0.15 -0.05 0.00 -1.04 0.00 0.00 56.93 56.02 1i7r s PHE 56 Cb 0.01 0.21 0.16 0.00 -1.21 0.00 0.00 43.02 42.19 1i7r s PHE 56 CO 0.19 -0.67 1.10 -1.12 -1.34 0.00 0.00 175.22 173.39 1i7r s SER 57 N -2.74 3.87 0.54 1.98 0.01 -0.37 -4.95 113.70 112.04 1i7r s SER 57 Ca 0.02 -0.31 0.32 0.00 1.31 0.00 0.00 55.95 57.29 1i7r s SER 57 Cb 0.02 0.10 1.48 0.00 0.21 0.00 0.00 66.02 67.83 1i7r s SER 57 CO -0.11 -2.20 2.04 0.11 0.41 0.00 0.00 173.24 173.49 1i7r h LYS 58 N -0.89 0.00 -0.29 12.44 1.79 -2.03 -1.30 116.57 126.29 1i7r h LYS 58 Ca -0.37 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.10 1i7r h LYS 58 Cb 1.25 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.90 1i7r h LYS 58 CO 0.36 0.08 0.00 -0.40 -1.08 0.00 0.00 179.45 178.41 1i7r n ASP 59 N -3.31 1.49 0.00 0.86 5.75 -1.26 -4.90 116.55 115.18 1i7r n ASP 59 Ca -0.01 -2.01 0.00 0.00 -0.01 0.00 0.00 54.79 52.76 1i7r n ASP 59 Cb 0.27 -0.19 0.00 0.00 -1.03 0.00 0.00 41.12 40.17 1i7r n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1i7r n TRP 60 N 0.29 0.00 -2.27 2.11 7.02 -0.49 -5.03 117.44 119.07 1i7r n TRP 60 Ca 0.09 0.00 -0.33 0.00 -1.02 0.00 0.00 57.50 56.24 1i7r n TRP 60 Cb 0.24 0.00 -0.01 0.00 -2.42 0.00 0.00 31.31 29.12 1i7r n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1i7r s SER 61 N -3.56 6.00 0.45 -0.99 1.04 -1.26 -4.66 113.70 110.72 1i7r s SER 61 Ca 0.00 1.90 -0.03 0.00 0.48 0.00 0.00 55.95 58.30 1i7r s SER 61 Cb 0.00 -2.55 -0.03 0.00 0.10 0.00 0.00 66.02 63.54 1i7r s SER 61 CO 0.00 -1.02 0.73 -0.36 0.98 0.00 0.00 173.24 173.57 1i7r s PHE 62 N -2.19 3.50 -0.05 5.02 0.40 -0.38 -1.24 117.98 123.04 1i7r s PHE 62 Ca 0.66 0.64 -0.15 0.00 -0.60 0.00 0.00 56.93 57.48 1i7r s PHE 62 Cb -0.17 -2.23 0.03 0.00 0.51 0.00 0.00 43.02 41.16 1i7r s PHE 62 CO 0.29 -0.23 0.35 1.52 0.70 0.00 0.00 175.22 177.85 1i7r s TYR 63 N -2.64 -0.28 0.03 0.36 -0.85 -1.03 -1.30 117.35 111.64 1i7r s TYR 63 Ca 0.46 0.54 -0.10 0.00 -0.52 0.00 0.00 57.07 57.45 1i7r s TYR 63 Cb -0.10 0.13 0.01 0.00 0.38 0.00 0.00 41.96 42.37 1i7r s TYR 63 CO 0.42 -0.34 0.21 -0.51 -1.52 0.00 0.00 175.55 173.81 1i7r s LEU 64 N -0.85 1.29 -0.17 -3.49 1.43 -0.30 -3.71 118.68 112.88 1i7r s LEU 64 Ca -0.09 -0.27 0.01 0.00 -1.03 0.00 0.00 54.13 52.75 1i7r s LEU 64 Cb -0.04 0.99 0.01 0.00 0.03 0.00 0.00 46.19 47.18 1i7r s LEU 64 CO 0.03 -0.52 -0.18 -0.22 0.23 0.00 0.00 176.35 175.70 1i7r s LEU 65 N -1.88 2.28 -0.10 1.79 2.96 -1.26 -1.71 118.68 120.76 1i7r s LEU 65 Ca -0.08 -0.57 -0.03 0.00 -0.22 0.00 0.00 54.13 53.23 1i7r s LEU 65 Cb -0.03 -1.52 -0.04 0.00 0.50 0.00 0.00 46.19 45.11 1i7r s LEU 65 CO -0.02 0.04 0.04 -0.31 -1.32 0.00 0.00 176.35 174.78 1i7r s TYR 66 N 1.09 3.29 0.09 5.38 1.51 -0.48 -0.85 117.35 127.38 1i7r s TYR 66 Ca -0.00 0.29 -0.20 0.00 -1.01 0.00 0.00 57.07 56.15 1i7r s TYR 66 Cb -0.14 -1.83 0.05 0.00 -0.11 0.00 0.00 41.96 39.92 1i7r s TYR 66 CO -0.06 0.54 0.48 1.52 -1.11 0.00 0.00 175.55 176.92 1i7r s TYR 67 N -0.91 -0.35 0.03 2.71 -0.85 -0.11 -1.35 117.35 116.52 1i7r s TYR 67 Ca 0.14 0.23 -0.16 0.00 -0.52 0.00 0.00 57.07 56.76 1i7r s TYR 67 Cb -0.12 0.33 0.03 0.00 0.38 0.00 0.00 41.96 42.58 1i7r s TYR 67 CO 0.03 -0.68 0.36 -0.08 -1.52 0.00 0.00 175.55 173.66 1i7r s THR 68 N -3.05 0.07 0.24 -3.49 -1.32 -0.89 -1.82 115.64 105.37 1i7r s THR 68 Ca -0.02 -0.54 -0.30 0.00 -1.21 0.00 0.00 61.69 59.63 1i7r s THR 68 Cb 0.00 -0.89 -0.09 0.00 -1.51 0.00 0.00 72.50 70.01 1i7r s THR 68 CO -0.07 -0.30 1.12 -1.61 -2.21 0.00 0.00 174.62 171.55 1i7r s GLU 69 N -2.28 4.60 0.10 7.08 2.02 -1.26 -0.94 118.70 128.02 1i7r s GLU 69 Ca -0.07 1.79 -0.19 0.00 0.02 0.00 0.00 54.97 56.53 1i7r s GLU 69 Cb -0.02 -3.22 0.04 0.00 0.10 0.00 0.00 34.13 31.04 1i7r s GLU 69 CO -0.01 0.13 0.46 -0.59 0.02 0.00 0.00 175.26 175.26 1i7r s PHE 70 N -0.73 -0.31 -0.32 1.61 -0.71 -0.56 -4.86 117.98 112.10 1i7r s PHE 70 Ca 0.47 0.13 0.04 0.00 -1.04 0.00 0.00 56.93 56.52 1i7r s PHE 70 Cb -0.31 0.31 0.09 0.00 -1.21 0.00 0.00 43.02 41.90 1i7r s PHE 70 CO 0.39 -0.69 0.02 0.99 -1.34 0.00 0.00 175.22 174.59 1i7r s THR 71 N -3.30 2.21 0.70 -4.49 2.01 -1.26 -0.22 115.64 111.29 1i7r s THR 71 Ca -0.00 -2.17 -0.16 0.00 0.31 0.00 0.00 61.69 59.66 1i7r s THR 71 Cb 0.01 -2.57 0.02 0.00 0.01 0.00 0.00 72.50 69.96 1i7r s THR 71 CO -0.08 -0.49 1.25 -2.16 -0.69 0.00 0.00 174.62 172.45 1i7r s PRO 72 N 0.96 2.29 0.09 4.92 0.04 -1.26 -4.79 135.00 137.26 1i7r s PRO 72 Ca 0.07 1.92 0.01 0.00 0.04 0.00 0.00 61.00 63.05 1i7r s PRO 72 Cb -0.19 -1.83 -0.04 0.00 0.04 0.00 0.00 34.50 32.48 1i7r s PRO 72 CO -0.08 -1.76 -0.06 0.99 0.04 0.00 0.00 177.00 176.13 1i7r s THR 73 N -1.69 0.64 0.19 1.26 2.01 -1.26 -1.63 115.64 115.17 1i7r s THR 73 Ca 0.79 -1.92 -0.12 0.00 0.31 0.00 0.00 61.69 60.75 1i7r s THR 73 Cb -0.34 -1.67 0.11 0.00 0.01 0.00 0.00 72.50 70.62 1i7r s THR 73 CO 0.43 -0.89 1.75 -0.33 -0.69 0.00 0.00 174.62 174.89 1i7r h GLU 74 N 2.99 0.37 0.04 4.92 5.08 -1.97 -3.32 114.58 122.69 1i7r h GLU 74 Ca -0.35 -0.02 -0.28 0.00 -1.00 0.00 0.00 59.36 57.71 1i7r h GLU 74 Cb 1.16 -0.08 -0.03 0.00 0.50 0.00 0.00 28.75 30.30 1i7r h GLU 74 CO 0.65 0.25 -1.51 1.57 -1.00 0.00 0.00 179.01 178.97 1i7r h LYS 75 N 0.38 0.09 -6.78 2.33 2.10 -2.02 -3.48 116.57 109.20 1i7r h LYS 75 Ca 0.26 -0.15 -0.52 0.00 -2.00 0.00 0.00 60.65 58.23 1i7r h LYS 75 Cb 0.28 0.06 0.05 0.00 -0.90 0.00 0.00 32.23 31.72 1i7r h LYS 75 CO -0.26 0.84 0.64 -0.51 -2.00 0.00 0.00 179.45 178.17 1i7r s ASP 76 N -6.56 6.86 -0.08 7.07 1.01 -1.25 -5.02 116.67 118.69 1i7r s ASP 76 Ca -0.06 2.53 0.01 0.00 0.71 0.00 0.00 52.55 55.75 1i7r s ASP 76 Cb 0.08 -2.63 -0.02 0.00 1.01 0.00 0.00 42.92 41.36 1i7r s ASP 76 CO 0.83 -0.51 -0.11 -1.61 0.21 0.00 0.00 175.17 173.98 1i7r s GLU 77 N -0.94 2.86 0.17 8.23 2.02 -1.26 -4.77 118.70 125.01 1i7r s GLU 77 Ca 0.53 -0.64 0.09 0.00 0.02 0.00 0.00 54.97 54.97 1i7r s GLU 77 Cb -0.38 -2.53 -0.04 0.00 0.10 0.00 0.00 34.13 31.27 1i7r s GLU 77 CO 0.45 0.51 -0.19 0.71 0.02 0.00 0.00 175.26 176.76 1i7r s TYR 78 N -0.43 1.88 0.15 1.61 2.02 -1.26 -0.38 117.35 120.96 1i7r s TYR 78 Ca 0.05 -0.46 -0.20 0.00 -0.37 0.00 0.00 57.07 56.10 1i7r s TYR 78 Cb -0.12 -0.93 0.05 0.00 -0.40 0.00 0.00 41.96 40.56 1i7r s TYR 78 CO 0.02 0.37 0.53 0.00 -1.57 0.00 0.00 175.55 174.90 1i7r s ALA 79 N -2.08 -1.30 -0.15 3.71 0.00 -0.96 -0.97 121.76 120.00 1i7r s ALA 79 Ca 0.17 0.22 -0.01 0.00 0.00 0.00 0.00 51.96 52.34 1i7r s ALA 79 Cb -0.06 0.82 -0.01 0.00 0.00 0.00 0.00 23.12 23.87 1i7r s ALA 79 CO 0.07 -0.74 -0.10 0.00 0.00 0.00 0.00 175.76 174.99 1i7r s ARG 81 N 0.61 3.29 -0.02 0.00 3.52 0.10 -1.47 118.95 124.97 1i7r s ARG 81 Ca -0.06 -0.72 0.07 0.00 -0.13 0.00 0.00 55.73 54.89 1i7r s ARG 81 Cb -0.15 -2.65 -0.02 0.00 -1.56 0.00 0.00 34.95 30.57 1i7r s ARG 81 CO 0.03 0.07 -0.23 0.08 -0.81 0.00 0.00 175.30 174.44 1i7r s VAL 82 N 0.70 1.84 0.00 7.11 1.01 -0.27 -0.53 120.40 130.26 1i7r s VAL 82 Ca -0.07 -0.99 0.06 0.00 0.00 0.00 0.00 61.98 60.98 1i7r s VAL 82 Cb -0.15 -1.54 -0.02 0.00 0.00 0.00 0.00 36.38 34.67 1i7r s VAL 82 CO 0.02 0.52 -0.17 0.21 0.00 0.00 0.00 175.10 175.68 1i7r s ASN 83 N -0.48 2.03 0.13 3.32 2.47 0.83 -1.70 114.94 121.54 1i7r s ASN 83 Ca 0.07 -0.36 -0.22 0.00 0.42 0.00 0.00 52.86 52.77 1i7r s ASN 83 Cb -0.10 -0.21 0.06 0.00 -1.45 0.00 0.00 41.25 39.56 1i7r s ASN 83 CO -0.00 0.18 0.55 -2.28 -3.72 0.00 0.00 177.10 171.83 1i7r s HIS 84 N -0.51 -0.46 0.58 0.43 2.46 -1.26 -0.79 115.29 115.73 1i7r s HIS 84 Ca 0.06 0.30 0.27 0.00 0.47 0.00 0.00 55.06 56.16 1i7r s HIS 84 Cb -0.07 0.46 1.70 0.00 -0.13 0.00 0.00 32.58 34.55 1i7r s HIS 84 CO -0.00 -0.78 2.21 -0.39 -2.47 0.00 0.00 174.74 173.31 1i7r h VAL 85 N 2.22 0.60 0.00 0.89 -1.51 -1.96 -1.86 116.25 114.64 1i7r h VAL 85 Ca -0.33 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.14 1i7r h VAL 85 Cb 1.28 0.97 0.00 0.00 -2.13 0.00 0.00 31.29 31.41 1i7r h VAL 85 CO 0.40 0.00 0.00 0.35 -1.23 0.00 0.00 177.57 177.09 1i7r n THR 86 N -3.96 0.15 -4.47 7.19 -2.24 -1.26 -4.80 114.28 104.89 1i7r n THR 86 Ca -0.02 0.04 -0.34 0.00 -2.27 0.00 0.00 64.05 61.46 1i7r n THR 86 Cb 0.13 -0.61 -0.14 0.00 -2.10 0.00 0.00 70.33 67.60 1i7r n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1i7r s LEU 87 N -2.50 2.81 0.21 3.22 1.43 -0.70 -4.99 118.68 118.16 1i7r s LEU 87 Ca 0.26 -0.33 -0.05 0.00 -1.03 0.00 0.00 54.13 52.99 1i7r s LEU 87 Cb 0.17 -1.66 0.18 0.00 0.03 0.00 0.00 46.19 44.91 1i7r s LEU 87 CO 0.38 0.11 1.62 0.77 0.23 0.00 0.00 176.35 179.46 1i7r h SER 88 N 7.13 0.79 -3.16 2.29 4.64 -1.87 -3.44 113.55 119.93 1i7r h SER 88 Ca -0.31 -0.29 -0.46 0.00 -0.47 0.00 0.00 61.79 60.26 1i7r h SER 88 Cb 1.19 -0.22 -0.14 0.00 -0.31 0.00 0.00 62.40 62.92 1i7r h SER 88 CO 0.58 1.00 -0.71 -1.10 -0.87 0.00 0.00 176.83 175.73 1i7r s GLN 89 N -4.59 1.39 0.23 4.77 -1.52 -1.26 -5.12 119.66 113.56 1i7r s GLN 89 Ca -0.09 -1.65 -0.31 0.00 -1.95 0.00 0.00 55.36 51.36 1i7r s GLN 89 Cb 0.13 -1.10 -0.11 0.00 -0.22 0.00 0.00 33.01 31.71 1i7r s GLN 89 CO 0.84 0.13 1.61 -2.14 -0.25 0.00 0.00 175.29 175.47 1i7r s PRO 90 N -3.68 4.17 -0.19 2.91 0.02 -1.26 -4.94 135.00 132.02 1i7r s PRO 90 Ca 0.25 2.49 -0.17 0.00 0.02 0.00 0.00 61.00 63.59 1i7r s PRO 90 Cb 0.01 -3.08 -0.04 0.00 0.02 0.00 0.00 34.50 31.41 1i7r s PRO 90 CO 0.08 -0.63 0.47 0.21 -0.33 0.00 0.00 177.00 176.79 1i7r s LYS 91 N 0.46 4.20 -0.18 5.54 2.47 -0.69 -4.91 119.74 126.63 1i7r s LYS 91 Ca 0.68 0.33 -0.02 0.00 -1.56 0.00 0.00 55.97 55.41 1i7r s LYS 91 Cb -0.47 -3.54 -0.01 0.00 -1.46 0.00 0.00 37.83 32.36 1i7r s LYS 91 CO 0.38 -0.07 -0.11 0.42 0.16 0.00 0.00 175.35 176.13 1i7r s ILE 92 N 1.39 2.99 -0.13 5.43 1.01 -1.26 -1.11 121.20 129.52 1i7r s ILE 92 Ca 0.22 -0.64 0.02 0.00 0.00 0.00 0.00 60.65 60.25 1i7r s ILE 92 Cb -0.15 -2.31 0.00 0.00 0.01 0.00 0.00 42.46 40.01 1i7r s ILE 92 CO 0.09 0.48 -0.20 -0.69 0.00 0.00 0.00 174.94 174.63 1i7r s VAL 93 N 1.03 2.35 0.16 2.92 1.01 -0.54 -4.99 120.40 122.34 1i7r s VAL 93 Ca -0.01 -0.90 -0.20 0.00 0.00 0.00 0.00 61.98 60.88 1i7r s VAL 93 Cb -0.15 -1.95 -0.08 0.00 0.00 0.00 0.00 36.38 34.21 1i7r s VAL 93 CO -0.02 0.54 0.67 -0.54 0.00 0.00 0.00 175.10 175.76 1i7r s LYS 94 N 0.61 4.27 0.16 2.72 1.02 -1.26 -0.84 119.74 126.41 1i7r s LYS 94 Ca -0.11 0.85 -0.30 0.00 0.02 0.00 0.00 55.97 56.43 1i7r s LYS 94 Cb -0.16 -3.05 -0.08 0.00 -0.52 0.00 0.00 37.83 34.02 1i7r s LYS 94 CO 0.03 0.50 1.21 -0.46 -0.92 0.00 0.00 175.35 175.71 1i7r s TRP 95 N -1.34 3.41 -0.09 3.18 -0.00 -0.14 -4.92 118.94 119.05 1i7r s TRP 95 Ca 0.37 1.37 0.02 0.00 -0.00 0.00 0.00 56.10 57.86 1i7r s TRP 95 Cb -0.18 -3.45 0.01 0.00 -0.00 0.00 0.00 33.47 29.85 1i7r s TRP 95 CO 0.21 -1.30 -0.14 0.34 -0.00 0.00 0.00 176.95 176.07 1i7r s ASP 96 N 0.32 2.22 0.53 5.86 3.68 -1.26 -4.76 116.67 123.27 1i7r s ASP 96 Ca 0.54 -0.38 0.30 0.00 2.13 0.00 0.00 52.55 55.15 1i7r s ASP 96 Cb -0.32 -0.99 1.48 0.00 -1.45 0.00 0.00 42.92 41.63 1i7r s ASP 96 CO 0.35 0.01 2.05 0.08 0.13 0.00 0.00 175.17 177.80 1i7r h ARG 97 N 7.32 0.00 -1.13 4.34 0.11 -1.97 -2.20 114.38 120.84 1i7r h ARG 97 Ca -0.30 0.00 -0.54 0.00 0.10 0.00 0.00 59.98 59.24 1i7r h ARG 97 Cb 1.18 0.00 -0.24 0.00 1.11 0.00 0.00 29.97 32.01 1i7r h ARG 97 CO 0.47 0.10 0.70 -3.47 0.10 0.00 0.00 179.97 177.87 1i7r n ASP 98 N -3.40 6.59 0.00 0.08 2.03 -1.26 -4.81 116.55 115.77 1i7r n ASP 98 Ca -0.01 -3.52 0.00 0.00 0.52 0.00 0.00 54.79 51.78 1i7r n ASP 98 Cb 0.26 -0.96 0.00 0.00 -0.72 0.00 0.00 41.12 39.70 1i7r n ASP 98 CO 0.00 0.00 0.00 0.23 -1.92 0.00 0.00 177.20 175.51